3-ethylpentan-3-(2H)ol

• ChemBase ID: 134914
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: OC(CC)(CC)CC
• Canonical SMILES: CCC(CC)(CC)O
• InChI: InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3
• InChIKey: XKIRHOWVQWCYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentan-3-(^2H)ol
• IUPAC Traditional name: 3-ethylpentan-3-(^2H)ol
• Synonyms: 3-Ethyl-3-pentan(ol-d); 3-乙基-3-戊醇-d

Database IDs

• MDL Number: MFCD04118272
• PubChem SID: 162229190
• PubChem CID: 71308976

CALCULATED PROPERTIES

• Acid pKa: 19.555763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1029496
• LogD (pH = 7.4): 2.1029499
• Log P: 2.1029499
• Molar Refractivity: 35.6389 cm^3
• Polarizability: 14.321115 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.831 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 117.19 by atom % calculation
• Linear Formula: (C2H5)3C-OD

DETAILS

Sigma Aldrich - 615307

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.